Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus Minor Impact for CH4 Dissociation

Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus Minor Impact for CH4 Dissociation Научная публикация

Журнал

Catalysis Today
ISSN: 0920-5861

Вых. Данные

Год: 2020, Том: 357, Страницы: 368-379 Страниц : 12 DOI: 10.1016/j.cattod.2019.11.018

Авторы

Rybakov A.A. ¹ , Bryukhanov I.A. ^2,3 , Larin A.V. ¹ , Todorova S. ⁴ , Vercauteren D.P. ⁵ , Zhidomirov G.M. ^1,6

Организации

1	Department of Chemistry, Moscow State University, GSP-2, Leninskie Gory, Moscow, 119992, Russia
2	Institute of Mechanics, Moscow State University, GSP-2 Leninskie Gory, Moscow, 119192, Russia
3	Mechanical Engineering Research Institute of the RAS, M. Kharitonyevskiy Pereulok, Moscow, 101990, Russia
4	Institute of Catalysis, Bulgarian Academy of Sciences, Acad. G. Bonchev St., Bldg 11, Soﬁa, 1113, Bulgaria
5	Namur Institute of Structured Matter, University of Namur, Rue De Bruxelles 61, Namur, B-5000, Belgium
6	Boreskov Institute of Catalysis, SO RAN, Novosibirsk, 630090, Russia

Multi-layer Pd(100)/γ-Al2O3(100) slab models were constructed over a non-defective γ-Al2O3 (100) surface in order to study the Pd oxidation steps including penetration of atomic oxygen from the surface to Pd bulk. The modeling using periodic DFT/PBE revealed that near the surface both chemisorbed O atoms or physisorbed O2 can play a promotive role regarding O diffusion starting from c(2 × 2) model of O adsorption. The calculated activation energies E# for O diffusion from Pd(100) surface approach experimental E# values between the deeper layers while underestimate the rearrangement barriers at the surface. We also calculated the activation energies of CH4 and O2 dissociation considering different Pd-Pd distances in the Pd and oxidized Pd(O*) layers on different types of oxide support shown earlier. © 2019 Elsevier B.V.

Rybakov A.A. , Bryukhanov I.A. , Larin A.V. , Todorova S. , Vercauteren D.P. , Zhidomirov G.M.
Influence of Oxide Support on Pd Properties: A Gain for O Diffusion versus Minor Impact for CH4 Dissociation
Catalysis Today. 2020. V.357. P.368-379. DOI: 10.1016/j.cattod.2019.11.018 WOS Scopus РИНЦ CAPlus OpenAlex Sciact

Поступила в редакцию:	2 янв. 2019 г.
Принята к публикации:	19 нояб. 2019 г.
Опубликована online:	9 дек. 2019 г.
Опубликована в печати:	1 нояб. 2020 г.

Web of science:	WOS:000579549200038
Scopus:	2-s2.0-85076833191
РИНЦ:	45484427
Chemical Abstracts:	2019:2463421
OpenAlex:	W2993393164
Sciact:	34299

БД	Цитирований
Scopus	5
OpenAlex	4